Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium–copper alloys

Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material’s mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modelling analysis consisting of bond-order potential-based molecular dynamics (MD), phase field crystal-based amplitude expansion simulations, and sequentially coupled phase field–crystal plasticity simulations. The resulting dislocation densities are quantified and compared to past experiments. The atomistic approaches (MD, PFC) can be used to calibrate continuum level crystal plasticity models, and the framework adds mechanistic insights arising from the multiscale analysis. This article is part of the theme issue ‘Transport phenomena in complex systems (part 2)’.

Effect of the Initial Texture, Recrystallization and Re-Dissolution Process on the Evolution of Texture during Solution Treatment of the 7A65 Hot Rolled Plate

The evolution of textures, the degree of recrystallization and the mechanical properties of 7A65 hot rolled plates during re-dissolution were studied with different thicknesses (25 mm, 65 mm, 120 mm) and different degrees of deformation. It was found that different plates exhibited different trends of re-dissolution because the degrees of deformation increased and the degrees of recrystallization were different during the solution treatment. With the increase of deformation and static recrystallization degrees, texture types changed from Cube, R-Cube to Brass, R, Cube and Copper during the re-dissolution process. The value of the Schmid factor (µ(-)) was calculated and the value along the rolling direction was significantly larger than along the transverse direction, which led to a lower yield strength along the rolling direction. In terms of the average contribution of the yield strength, the strengthening of the grain boundary including LAGBs (low-angle grain boundaries) was found to play a more significant role than the effect of solid atoms and dislocation densities. Therefore, the 25 mm plate exhibits the best mechanical properties, with a yield strength of 565.7 MPa along the rolling direction.

High-magnitude stresses induced by mineral-hydration reactions

Fluid-rock interactions play a critical role in Earth’s lithosphere and in engineered subsurface systems. In the absence of chemical mass transport, mineral-hydration reactions will be accompanied by a solid-volume increase that may induce differential stresses and associated reaction-induced deformation processes, such as dilatant fracturing to increase fluid permeability. However, the magnitudes of stresses that manifest in natural systems remain poorly constrained. Here we show that the simplest hydration reaction in nature MgO + H2O⇔ Mg(OH)2 can induce stresses of several hundred megapascals, with local stresses up to ∼1.5 GPa. We demonstrate that these stresses are dissipated not only by fracturing but also induce plastic deformationwith dislocation densities (10^15m−2) exceeding those typical of tectonically deformedrocks. If these reaction-induced stresses can be transmitted across larger length scales they may influence the bulk stress state of reacting regions. Moreover, the structural damage induced may be the first step towards catastrophic rock failure, triggering crustal seismicity.

Humidity sensing properties of spray deposited Fe doped TiO2 thin film

In the present work, ferrite (Fe) doped TiO2 thin films with different volume percentage (vol%) were synthesized using a spray pyrolysis technique. The effect of Fe doping on structural properties such as crystallite size, texture coefficient, microstrain, dislocation densities etc. were evaluated from the X ray diffratometry (XRD) data. XRD data revealed a polycrystalline anatase TiO2 phase for sample synthesized up to 2 vol% and mixed anatase and rutile crystalline phase for sample synthesized at 4 vol% Fe doped TiO2. The crystalline size was observed to decrease with increase in Fe dopant vol% and also other structural parameters changes with Fe dopant percentage. In the present work, electrical resistance was observed to decrease with a rise in Fe dopant vol% and temperature of the sample. Thermal properties like temperature coefficient of resistance and activation energy also showed strong correlation with Fe dopant vol%. Humidity sensing properties of the synthesized sample altered with a change in Fe dopant vol%. In the present paper, maximum sensitivity of about 88.7% for the sample synthesized with 2 vol% Fe doped TiO2 and also the lowest response and recovery time of about 52 and 3 s were reported for the same sample.

Microstructure and dislocation hardening mechanism of VT8 alloy

Specimens of titanium alloy VT8, which is used for the manufacture of gas turbine engine elements, were investigated in the initial state and after fracture toughness testing by methods of transmission electron microscopy and diffraction analysis. The features of the microstructure, structure morphology, the nature of phase distribution and structural components were established. Defects in the crystal structure, the formations of dislocation inhomogeneities and local concentrators of internal stresses were identified using JEM-200CX transmission electron microscope. The scalar dislocation density is determined by the secant method. The study of VT8 titanium alloy samples before and after destruction, which is used for the manufacture of GTE elements, using the methods of transmission electron microscopy and diffraction analysis was made. Microstructural investigations for a detailed analysis of the structure features, morphology and phase formations distribution, as well as their components establishment, the nature of crystal lattice defects, the formation of dislocation inhomogeneities and local concentrators of internal stresses were performed on a JEM-200CX transmission electron microscope. The scalar dislocation density was measured by the secant method. It is shown that the studied samples of VT8 titanium alloy are characterized by a two-phase (α + β) microstructure in the form of large -phase plates, 0.15 ... 0.76 μm in size, interspersed with an insignificant amount of thin-plate β-phase, with a size of 0.04 ... 0.21 μm. Based on scalar dislocation densities, the level of local internal stresses in the places of dislocation accumulations, which are sources of crack formation, was analytically estimated. Dispersed particles of secondary phases characterized by different sizes and different structure morphologies were identified. The calculated dislocation densities and an estimate of the average distance over which they move in the process of deformation are used as the basis for creating a statistical map of localized deformation level indicators in the alloy structural components and on the fracture surface. It is shown that as a result of fracture after testing for low-cycle fatigue, the dislocation density increases, the level of local internal stresses increases, and the formation of a cellular structure in the α- and β-phases and deformation grain-boundary defects occurs. Keywords: VT8 alloy, dislocation structure, microstructure, transmission electron microscopy, local internal stresses.

Stable, Ductile and Strong Ultrafine HT-9 Steels via Large Strain Machining

Beyond the current commercial materials, refining the grain size is among the proposed strategies to manufacture resilient materials for industrial applications demanding high resistance to severe environments. Here, large strain machining (LSM) was used to manufacture nanostructured HT-9 steel with enhanced thermal stability, mechanical properties, and ductility. Nanocrystalline HT-9 steels with different aspect rations are achieved. In-situ transmission electron microscopy annealing experiments demonstrated that the nanocrystalline grains have excellent thermal stability up to 700 °C with no additional elemental segregation on the grain boundaries other than the initial carbides, attributing the thermal stability of the LSM materials to the low dislocation densities and strains in the final microstructure. Nano-indentation and micro-tensile testing performed on the LSM material pre- and post-annealing demonstrated the possibility of tuning the material’s strength and ductility. The results expound on the possibility of manufacturing controlled nanocrystalline materials via a scalable and cost-effective method, albeit with additional fundamental understanding of the resultant morphology dependence on the LSM conditions.

Data-Driven Analysis of Neutron Diffraction Line Profiles: Application to Plastically Deformed Ta

Non-destructive evaluation of plastically deformed metals, particularly diffraction line profile analysis (DLPA), is valuable both to estimate dislocation densities and arrangements and to validate microstructure-aware constitutive models. To date, the interpretation of whole line diffraction profiles relies on the use of semi-analytical models such as the extended convolutional multiple whole profile (eCMWP) method. This study introduces and validates two data-driven DLPA models to extract dislocation densities from experimentally gathered whole line diffraction profiles. Using two distinct virtual diffraction models accounting for both strain and instrument induced broadening, a database of virtual diffraction whole line profiles of Ta single crystals is generated using discrete dislocation dynamics. The databases are mined to create Gaussian process regression-based surrogate models, allowing dislocation densities to be extracted from experimental profiles. The method is validated against 11 experimentally gathered whole line diffraction profiles from plastically deformed Ta polycrystals. The newly proposed model predicts dislocation densities consistent with estimates from eCMWP. Advantageously, this data driven LPA model can distinguish broadening originating from the instrument and from the dislocation content even at low dislocation densities. Finally, the data-driven model is used to explore the effect of heterogeneous dislocation densities in microstructures containing grains, which may lead to more accurate data-driven predictions of dislocation density in plastically deformed polycrystals.

High Quality AlN Layer Grown on Patterned Sapphire Substrates by Hydride Vapor-Phase Epitaxy: A Route for Cost Efficient AlN Templates for Deep Ultraviolet Light Devices

We report the characteristics of AlN epilayers grown directly on cylindrical-patterned sapphire substrates (CPSS) by hydride vapor-phase epitaxy (HVPE). To evaluate the effect of CPSS, we analyzed the threading dislocation densities (TDDs) of AlN films grown simultaneously on CPSS and flat sapphire substrate (FSS) by transmission electron microscopy (TEM). The corresponding TDD is measured to be 5.69 x 108 cm−2 for the AlN sample grown on the CPSS that is almost an order of magnitude lower than the value of 3.43 × 109 cm−2 on the FSS. The CPSS contributes to reduce the TDs originated from the AlN/sapphire interface via bending the TDs by lateral growth during the coalescence process. In addition, the reduction of direct interface area between AlN and sapphire by CPSS reduce the generation of TDs.

Dislocation structure of deformed olivine single crystals from conventional EBSD maps

Dislocations, linear defects in a crystalline lattice characterized by their slip systems, can provide a record of grain internal deformation. Comprehensive examination of this record has been limited by intrinsic limitations of the observational methods. Transmission electron microscopy reveals individual dislocations, but images only a few square $$\upmu$$ μ m of sample. Oxidative decoration requires involved sample preparation and has uncertainties in detection of all dislocations and their types. The possibility of mapping dislocation density and slip systems by conventional (Hough-transform based) EBSD is investigated here with naturally and experimentally deformed San Carlos olivine single crystals. Geometry and dislocation structures of crystals deformed in orientations designed to activate particular slip systems were previously analyzed by TEM and oxidative decoration. A curvature tensor is calculated from changes in orientation of the crystal lattice, which is inverted to calculate density of geometrically necessary dislocations with the Matlab Toolbox MTEX. Densities of individual dislocation types along with misorientation axes are compared to orientation change measured on the deformed crystals. After filtering (denoising), noise floor and calculated dislocation densities are comparable to those reported from high resolution EBSD mapping. For samples deformed in [110]c and [011]c orientations EBSD mapping confirms [100](010) and [001](010), respectively, as the dominant slip systems. EBSD mapping thus enables relatively efficient observation of dislocation structures associated with intracrystalline deformation, both distributed, and localized at sub-boundaries, over substantially larger areas than has previously been possible. This will enable mapping of dislocation structures in both naturally and experimentally deformed polycrystals, with potentially new insights into deformation processes in Earth’s upper mantle.